Quantum chemistry in the age of quantum computing
Practical challenges in simulating quantum systems on classical computers have been
widely recognized in the quantum physics and quantum chemistry communities over the …
widely recognized in the quantum physics and quantum chemistry communities over the …
Multireference approaches for excited states of molecules
Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …
becomes increasingly important for numerous applications in chemistry, molecular physics …
The chromium dimer: closing a chapter of quantum chemistry
The complex electronic structure and unusual potential energy curve of the chromium dimer
have fascinated scientists for decades, with agreement between theory and experiment so …
have fascinated scientists for decades, with agreement between theory and experiment so …
Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond
block2 is an open source framework to implement and perform density matrix
renormalization group and matrix product state algorithms. Out-of-the-box it supports the …
renormalization group and matrix product state algorithms. Out-of-the-box it supports the …
Towards the solution of the many-electron problem in real materials: Equation of state of the hydrogen chain with state-of-the-art many-body methods
We present numerical results for the equation of state of an infinite chain of hydrogen atoms.
A variety of modern many-body methods are employed, with exhaustive cross-checks and …
A variety of modern many-body methods are employed, with exhaustive cross-checks and …
[HTML][HTML] Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms
Current descriptions of the ab initio density matrix renormalization group (DMRG) algorithm
use two superficially different languages: an older language of the renormalization group …
use two superficially different languages: an older language of the renormalization group …
Automated construction of molecular active spaces from atomic valence orbitals
We introduce the atomic valence active space (AVAS), a simple and well-defined automated
technique for constructing active orbital spaces for use in multiconfiguration and …
technique for constructing active orbital spaces for use in multiconfiguration and …
N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer …
The strongly contracted variant of second-order N-electron valence state perturbation theory
(NEVPT2) is an efficient perturbative method to treat dynamic correlation without the …
(NEVPT2) is an efficient perturbative method to treat dynamic correlation without the …
Unbiasing fermionic auxiliary-field quantum Monte Carlo with matrix product state trial wavefunctions
In this work, we report, for the first time, an implementation of fermionic auxiliary-field
quantum Monte Carlo (AFQMC) using matrix product state (MPS) trial wavefunctions …
quantum Monte Carlo (AFQMC) using matrix product state (MPS) trial wavefunctions …
Post-density matrix renormalization group methods for describing dynamic electron correlation with large active spaces
Y Cheng, Z **e, H Ma - The Journal of Physical Chemistry Letters, 2022 - ACS Publications
The ab initio density matrix renormalization group (DMRG) method has been well-
established and has become one of the most accurate numerical methods for the precise …
established and has become one of the most accurate numerical methods for the precise …